95851-90-4 6-(Aminomethyl)pyridin-2(1H)-one hydrobromide

Introduction

CAS No. :	95851-90-4	MDL No. :	N/A
Formula :	C6H9BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFGHCWNEMJBXHC-UHFFFAOYSA-N
M.W :	205.05	Pubchem ID :	13563589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.78
TPSA :	58.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.27 mg/ml ; 0.0306 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	30.4 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.39 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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